7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine

C59H46N2O — CID 144613491

About 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine

7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine (PubChem CID 144613491) has the molecular formula C59H46N2O and a molecular weight of 799.03 g/mol. Its IUPAC name is 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
• PubChem CID: 144613491
• Molecular Formula: C59H46N2O
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.36
• IUPAC Name: 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine
• SMILES: C=C/C=C(\C=C)N(c1ccccc1)c1cc2c(c(C=C)c1C=C)-c1ccc(N(C3=CCCc4c3oc3ccccc43)c3ccccc3)cc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C59H46N2O/c1-5-24-43(6-2)60(44-29-17-11-18-30-44)55-40-53-57(48(8-4)47(55)7-3)51-38-37-46(39-52(51)59(53,41-25-13-9-14-26-41)42-27-15-10-16-28-42)61(45-31-19-12-20-32-45)54-35-23-34-50-49-33-21-22-36-56(49)62-58(50)54/h5-22,24-33,35-40H,1-4,23,34H2/b43-24+
• InChIKey: APDPCUKDAITMLG-RWOOANICSA-N
• XLogP: 15.60
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine?

The IUPAC name of 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine (CID 144613491) is 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine.

What is the SMILES notation for 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine?

The canonical SMILES for 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine is C=C/C=C(\C=C)N(c1ccccc1)c1cc2c(c(C=C)c1C=C)-c1ccc(N(C3=CCCc4c3oc3ccccc43)c3ccccc3)cc1C2(c1ccccc1)c1ccccc1.

What is the InChIKey of 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine?

The InChIKey is APDPCUKDAITMLG-RWOOANICSA-N. The full InChI is InChI=1S/C59H46N2O/c1-5-24-43(6-2)60(44-29-17-11-18-30-44)55-40-53-57(48(8-4)47(55)7-3)51-38-37-46(39-52(51)59(53,41-25-13-9-14-26-41)42-27-15-10-16-28-42)61(45-31-19-12-20-32-45)54-35-23-34-50-49-33-21-22-36-56(49)62-58(50)54/h5-22,24-33,35-40H,1-4,23,34H2/b43-24+.

What are the key properties of 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine?

7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine has a molecular weight of 799.03 g/mol, XLogP of 15.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(1,2-dihydrodibenzofuran-4-yl)-3,4-bis(ethenyl)-2-N-[(3E)-hexa-1,3,5-trien-3-yl]-2-N,7-N,9,9-tetraphenylfluorene-2,7-diamine is sourced from PubChem (CID 144613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).